Identification
- Generic Name
- N-Cyclohexyl-N'-(Propyl)Phenyl Urea
- DrugBank Accession Number
- DB04213
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Cyclohexyl-N'-(Propyl)Phenyl Urea (DB04213)
- Weight
- Average: 260.3746
Monoisotopic: 260.1888634 - Chemical Formula
- C16H24N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional epoxide hydrolase 2 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Ureas / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HBTZVNKXMFGOOJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)
- IUPAC Name
- 1-cyclohexyl-3-(3-phenylpropyl)urea
- SMILES
- O=C(NCCCC1=CC=CC=C1)NC1CCCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4358
- PubChem Substance
- 46506245
- ChemSpider
- 4205
- BindingDB
- 129287
- ChEMBL
- CHEMBL1231909
- ZINC
- ZINC000002047156
- PDBe Ligand
- CPU
- PDB Entries
- 1cr6
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0242 mg/mL ALOGPS logP 3.37 ALOGPS logP 3.34 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.47 Chemaxon pKa (Strongest Basic) -0.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 77.92 m3·mol-1 Chemaxon Polarizability 31.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9724 Blood Brain Barrier + 0.9747 Caco-2 permeable + 0.5407 P-glycoprotein substrate Substrate 0.5114 P-glycoprotein inhibitor I Non-inhibitor 0.7968 P-glycoprotein inhibitor II Non-inhibitor 0.5752 Renal organic cation transporter Non-inhibitor 0.5821 CYP450 2C9 substrate Non-substrate 0.6453 CYP450 2D6 substrate Non-substrate 0.5996 CYP450 3A4 substrate Non-substrate 0.7234 CYP450 1A2 substrate Non-inhibitor 0.6209 CYP450 2C9 inhibitor Inhibitor 0.611 CYP450 2D6 inhibitor Non-inhibitor 0.8799 CYP450 2C19 inhibitor Inhibitor 0.7059 CYP450 3A4 inhibitor Non-inhibitor 0.5422 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7408 Ames test Non AMES toxic 0.7487 Carcinogenicity Non-carcinogens 0.8972 Biodegradation Not ready biodegradable 0.6477 Rat acute toxicity 1.7973 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7295 hERG inhibition (predictor II) Non-inhibitor 0.6382
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Toxic substance binding
- Specific Function
- Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
- Gene Name
- EPHX2
- Uniprot ID
- P34913
- Uniprot Name
- Bifunctional epoxide hydrolase 2
- Molecular Weight
- 62615.22 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52